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COMGENEX-ZINC06773063

 MMsINC code: MMs01204939
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(C(CC)C(=O)NCCC)C2=O)cccc3)ccc1C
InChI:   InChI=1/C22H24ClN3O3/c1-4-12-24-20(27)18(5-2)26-19-9-7-6-8-16(19)21(28)25(22(26)29)15-11-10-14(3)17(23)13-15/h6-11,13,18H,4-5,12H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.67507  SlogP: 4.54002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157619  Sterimol/B1: 2.40234  Sterimol/B2: 3.49611  Sterimol/B3: 6.40501
  Sterimol/B4: 10.8861  Sterimol/L: 16.6843 
 
 Surface and Volume Properties
  Accessible surface: 686.619  Positive charged surface: 396.819  Negative charged surface: 289.8  Volume: 387.375
  Hydrophobic surface: 574.212  Hydrophilic surface: 112.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.